1-benzyl-4-fluorobenzene

• ChemBase ID: 8531
• Molecular Formular: C13H11F
• Molecular Mass: 186.2248432
• Monoisotopic Mass: 186.08447857
• SMILES: c1c(ccc(c1)Cc1ccccc1)F
• Canonical SMILES: Fc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C13H11F/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: ADCBAIUWZPOIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-fluorobenzene
• IUPAC Traditional name: 1-benzyl-4-fluorobenzene
• Synonyms: 4-Fluorodiphenylmethane 99%; 4-Fluorodiphenylmethane

Database IDs

• CAS Number: 587-79-1
• MDL Number: MFCD00464329
• PubChem SID: 160971838
• PubChem CID: 604241

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2077417
• LogD (pH = 7.4): 4.2077417
• Log P: 4.2077417
• Molar Refractivity: 56.0116 cm^3
• Polarizability: 21.34695 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 99%